tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

C31H36F4N4O6 — CID 144795986

IUPACtert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cnc1OCCO
InChIInChI=1S/C31H36F4N4O6/c1-29(2,3)45-28(42)39-30(4,5)20-14-23(18-7-9-21(32)10-8-18)38-24(15-20)22(31(33,34)35)17-36-26(41)19-13-25(43-6)27(37-16-19)44-12-11-40/h7-10,13-16,22,40H,11-12,17H2,1-6H3,(H,36,41)(H,39,42)
InChIKeyAJWIREDXAGGNTA-UHFFFAOYSA-N
MW636.64 g/mol
LogP5.50
Rot. Bonds11

About tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 144795986) has the molecular formula C31H36F4N4O6 and a molecular weight of 636.64 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
PubChem CID144795986
Molecular FormulaC31H36F4N4O6
Molecular Weight636.64 g/mol
Exact Mass636.26
IUPAC Nametert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cnc1OCCO
InChIInChI=1S/C31H36F4N4O6/c1-29(2,3)45-28(42)39-30(4,5)20-14-23(18-7-9-21(32)10-8-18)38-24(15-20)22(31(33,34)35)17-36-26(41)19-13-25(43-6)27(37-16-19)44-12-11-40/h7-10,13-16,22,40H,11-12,17H2,1-6H3,(H,36,41)(H,39,42)
InChIKeyAJWIREDXAGGNTA-UHFFFAOYSA-N
XLogP5.50
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.64
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate with MolForge

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Related Compounds

N-[(3S)-5-[6-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
CID 66813870
N-[(3S)-5-[6-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
CID 70682458
N-[(3S)-5-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
CID 70695046
N-[2-[2-(5-methoxypyrazin-2-yl)phenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 71449283
N-[2-[2-[5-(difluoromethoxy)pyrazin-2-yl]phenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 71456401
N-[2-[2-[6-(hydroxymethyl)-3-pyridinyl]phenyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 71456402
US11420976, Example 35
CID 165436699
3-[4-[2-[2-(2,2,3,3-Tetrafluoropropoxy)pyridine-5-carbonylamino]ethoxy]phenyl]-2-(4-isopropylphenoxy)-2-methylpropionic acid
CID 10099979
N-(2-cyclopropyl-2-hydroxypropyl)-5-(4-fluorophenyl)-6-[(3-methyl-2-pyridinyl)methoxy]pyridine-3-carboxamide
CID 21109676
N-(2-cyclopropyl-2-hydroxypropyl)-5-(4-fluorophenyl)-6-(pyridin-2-ylmethoxy)pyridine-3-carboxamide
CID 21109678
N-((R)-2-cyclopropyl-2-hydroxy-propyl)-5-(4-fluoro-phenyl)-6-(pyridin-2-ylmethoxy)-nicotinamide
CID 24856917
N-[(5,6-dimethoxypyridin-2-yl)methyl]-6-(2-fluorophenyl)-5'-methyl-3,3'-bipyridine-5-carboxamide
CID 25225520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (CID 144795986) is tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is COc1cc(C(=O)NCC(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)C(F)(F)F)cnc1OCCO.
What is the InChIKey of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is AJWIREDXAGGNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N4O6/c1-29(2,3)45-28(42)39-30(4,5)20-14-23(18-7-9-21(32)10-8-18)38-24(15-20)22(31(33,34)35)17-36-26(41)19-13-25(43-6)27(37-16-19)44-12-11-40/h7-10,13-16,22,40H,11-12,17H2,1-6H3,(H,36,41)(H,39,42).
What are the key properties of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?
tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 636.64 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[[6-(2-hydroxyethoxy)-5-methoxypyridine-3-carbonyl]amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 144795986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).